Structure of PDB 4p04 Chain B Binding Site BS01

Receptor Information

>4p04 Chain B (length=563) Species: 562 (Escherichia coli)

AGFKPAPPAGQLGAVIVDPYGNAPLTALVDLDSHVISDVKVTVHGKGEKG
VEISYPVGQESLKTYDGVPIFGLYQKFANKVTVEWKENGKVMKDDYVVHT
SAIVNNYMDNRSISDLQQTKVIKVAPGFEDRLYLVNTHTFTAQGSDLHWH
GEKDKNAGILDAGPATGALPFDIAPFTFIVDTEGEYRWWLDQDTFYDGRD
RDINKRGYLMGIRETPRGTFTAVQGQHWYEFDMMGQVLEDHKLPRGFADA
THESIETPNGTVLLRVGKSNYRRDDGVHVTTIRDHILEVDKSGRVVDVWD
LTKILDPKRDALLGALDAGAHAGQQAKLEPDTPFGDALGVGPGRNWAHVN
SIAYDAKDDSIILSSRHQGVVKIGRDKQVKWILAPSKGWEKPLASKLLKP
VDANGKPITCNENGLCENSDFDFTYTQNTAWISSKGTLTIFDNGDGRHLE
QPALPTMKYSRFVEYKIDEKKGTVQQVWEYGKERGYDFYSPITSIIEYQA
DRNTMFGFGGSIHLFDVGQPTVGKLNEIDYKTKEVKVEIDVLSDKPNQTH
YRALLVRPQQMFK

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 4p04 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4p04 Structural and mechanistic insights into the PAPS-independent sulfotransfer catalyzed by bacterial aryl sulfotransferase and the role of the DsbL/Dsbl system in its folding.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): S37 D38 Q59
• Binding residue (residue number reindexed from 1): S37 D38 Q59
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.8.2.22: aryl-sulfate sulfotransferase.

Gene Ontology

Molecular Function

• GO:0004062 aryl sulfotransferase activity
• GO:0016740 transferase activity
• GO:0047686 arylsulfate sulfotransferase activity

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:4p04, PDBe:4p04, PDBj:4p04
• PDBsum: 4p04
• PubMed: 24601529
• UniProt: A0A0D6H805